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Molecule
2,2′-Dinitrodibenzyl
CAS: 16968-19-7 · C14H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16968-19-7
- Molecular Formula
- C14H12N2O4
- Molecular Mass
- 272.26 g/mol
Identifiers
CAS Registry Number
16968-19-7
SMILES
O=[N+]([O-])c1ccccc1CCc1ccccc1[N+](=O)[O-]
InChI Key
YBOZRPPSBVIHGJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2
Names and Synonyms
- 2,2′-Dinitrodibenzyl Systematic Name
- Benzene, 1,1′-(1,2-ethanediyl)bis[2-nitro- Synonym
- Bibenzyl, 2,2′-dinitro- Synonym
- 1,1′-(1,2-Ethanediyl)bis[2-nitrobenzene] Synonym
- 1,2-Bis(o-nitrophenyl)ethane Synonym
- o,o′-Dinitrodibenzyl Synonym
- 2,2′-Dinitrodibenzyl Synonym
- 2,2′-Dinitrobibenzyl Synonym
- 1,2-Di(o-nitrophenyl)ethane Synonym
- Bis(o-nitrobenzyl) Synonym
- NSC 85868 Synonym
- 1-Nitro-2-[2-(2-nitrophenyl)ethyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.26 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1CCC=2C=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBOZRPPSBVIHGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | 2,2′-Dinitrodibenzyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.2882000000000016 | RDKit |
| 3.2882 | RDKit | |
| Molar Refractivity | 73.60080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 272.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 272.26 g/mol. Edit any field — others recompute live.
